3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-0.1523 -0.4805 -0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6396 0.0765 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 -2.0640 -1.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0590 1.9589 1.1889 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5109 -2.4815 0.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 1.7040 -1.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6232 2.7447 1.7031 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1662 -0.6674 -0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0780 0.7816 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 -0.2991 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6856 0.4579 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 0.1636 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4665 0.9152 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1921 1.7738 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 1.5355 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3262 -1.2550 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2821 -0.0423 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7135 -1.1250 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9538 1.0798 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 -1.0317 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0081 -1.3108 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3117 0.8009 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8388 -0.3944 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2754 0.8056 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8869 -3.1837 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5945 -3.3630 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 2.9003 -1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9336 2.2498 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8847 -2.0986 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 1.9905 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9596 -1.7062 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3924 2.5569 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3513 0.8163 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1004 0.3232 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9147 1.8387 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0047 -3.7483 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5191 -3.8359 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4596 -2.8577 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5814 0.0781 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8219 -3.7195 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1644 -4.2421 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1720 -2.9139 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2761 3.5022 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 3.4979 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7440 2.6920 -2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
7 14 2 0 0 0 0
8 23 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
19 22 1 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
20 31 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)17(13)21)11-7-10(20)16-12(27-11)8-15(25-3)19(26-4)18(16)22/h5-8,21-22H,1-4H3
4.3 InChlKey
XEHLDSAKZSXOFK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 半枝莲 |
all - grass of Barbed Skullcap |
Herba Scutellariae barbatae |
7. 相关靶点
8. 相关疾病
